NP-MRD: Showing NP-Card for avermectin a2a (NP0271647)

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Record Information

Version

2.0

Created at

2022-09-08 18:00:48 UTC

Updated at

2022-09-08 18:00:48 UTC

NP-MRD ID

NP0271647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

avermectin a2a

Description

Avermectin a2a belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. Thus, avermectin A2A is considered to be a macrolide. Avermectin a2a is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. avermectin a2a is found in Streptomyces avermitilis. Based on a literature review very few articles have been published on Avermectin a2a.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220002D          

 64 70  0  0  1  0            999 V2000
   12.5599    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  6  1  1  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  1  0  0  0
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  5 63  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309082220002D          

 64 70  0  0  1  0            999 V2000
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  7 59  1  0  0  0  0
  7 60  1  0  0  0  0
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  5 63  1  0  0  0  0
 63 64  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0271647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1

> <INCHI_KEY>
JVGWUGTWQIAGHJ-DFAYUBCLSA-N

> <FORMULA>
C49H76O15

> <MOLECULAR_WEIGHT>
905.132

> <EXACT_MASS>
904.518421747

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.09543814174685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-(butan-2-yl)-4,24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
5.489961201333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.29567837007248

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.505744005324573

> <JCHEM_PKA_STRONGEST_BASIC>
-2.928949392279101

> <JCHEM_POLAR_SURFACE_AREA>
179.29

> <JCHEM_REFRACTIVITY>
236.08190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-4,24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-21'-methoxy-5,11',13',22'-tetramethyl-6-(sec-butyl)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      23.445   0.485   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.820  -5.679   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.394  -6.259   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.183  -7.785   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.756  -8.364   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.545  -9.890   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.118 -10.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.540  -7.419   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.114  -7.999   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.898  -7.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.472  -7.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.256  -6.687   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.829  -7.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.618  -8.792   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.467  -5.162   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.252  -4.216   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.894  -4.582   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.105  -3.056   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.109  -5.527   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.752  -5.893   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.536  -4.948   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.178  -5.313   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.663   7.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      18.794   5.793   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   63                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   59   60                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   56                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   59                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25                                                       
CONECT   35   23   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   18                                                       
CONECT   38   16   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   57                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   57                                                  
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    9                                                       
CONECT   57   53   43   46   58                                             
CONECT   58   57                                                            
CONECT   59   11    7                                                       
CONECT   60    7   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    5   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₇₆O₁₅

Average Mass

905.1320 Da

Monoisotopic Mass

904.51842 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O[C@H]4C[C@H](OC)[C@@H](O[C@H]5C[C@H](OC)[C@@H](O)[C@H](C)O5)[C@H](C)O4)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C

InChI Identifier

InChI=1S/C49H76O15/c1-12-25(2)43-29(6)36(50)23-48(64-43)22-34-19-33(63-48)17-16-27(4)42(61-40-21-38(55-10)45(31(8)59-40)62-39-20-37(54-9)41(51)30(7)58-39)26(3)14-13-15-32-24-57-46-44(56-11)28(5)18-35(47(52)60-34)49(32,46)53/h13-16,18,25-26,29-31,33-46,50-51,53H,12,17,19-24H2,1-11H3/b14-13+,27-16+,32-15+/t25?,26-,29-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46+,48-,49+/m0/s1

InChI Key

JVGWUGTWQIAGHJ-DFAYUBCLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces avermitilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

oligosaccharide (CHEBI:29528 )
Macrolides and lactone polyketides (LMPK04000023 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10128282

KEGG Compound ID

C11976

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11953987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for avermectin a2a (NP0271647)

MOL for NP0271647 (avermectin a2a)

3D MOL for NP0271647 (avermectin a2a)

3D SDF for NP0271647 (avermectin a2a)

3D-SDF for NP0271647 (avermectin a2a)

PDB for NP0271647 (avermectin a2a)

3D PDB for NP0271647 (avermectin a2a)

SMILES for NP0271647 (avermectin a2a)

INCHI for NP0271647 (avermectin a2a)

Structure for NP0271647 (avermectin a2a)

3D Structure for NP0271647 (avermectin a2a)